3-oxocholest-4-en-26-oate (PAMDB120197)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120197
Identification
Name: 3-oxocholest-4-en-26-oate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 3-oxocholest-4-en-26-oic acid
  • 3-oxo-4-cholesten-26-oate
Chemical Formula: C27H41O3
Average Molecular Weight: 413.619
Monoisotopic Molecular Weight: 414.3134
InChI Key: PSXQJZDFWDKBIP-SZJXEPFNSA-M
InChI:InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22?,23+,24+,26+,27-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(CCCC(C)C(=O)[O-])C2(CC[CH]3([CH]4(CCC1(=CC(=O)CCC(C)1[CH](CCC(C)23)4))))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Steroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct Parent Bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Bile acid, alcohol, or derivatives
  • Steroid acid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Oxosteroid
  • Delta-4-steroid
  • Medium-chain fatty acid
  • Cyclohexenone
  • Fatty acyl
  • Cyclic ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic homopolycyclic compound
Molecular Framework Aliphatic homopolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass413.6114ChemAxon
logP5.3269ChemAxon
H-bond acceptors3ChemAxon
H-bond donors0ChemAxon
Rotatable bonds6ChemAxon
PSA57.2000ChemAxon
RO5 violations1ChemAxon
RO3 violations3ChemAxon
Refractivity122.4825ChemAxon
Atoms71ChemAxon
Rings4ChemAxon
Heavy atoms30ChemAxon
Hydrogen atoms41ChemAxon
Heteroatoms3ChemAxon
N/O atoms3ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers8ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers8ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
3-oxocholest-4-en-26-oate + ATP + coenzyme A → 3-oxocholest-4-en-26-oyl-CoA + AMP + diphosphate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    BioCycCPD-13689